LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  4 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

comm_style      tiled

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes
fix             p all property/atom d_WEIGHT
fix             0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
compute         p all property/atom d_WEIGHT
variable        maximb equal f_0[1]
variable        iter   equal f_0[2]
variable        prev   equal f_0[3]
variable        final  equal f_0

#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix             1 all nve

#dump           id all atom 50 dump.melt
#dump           id all custom 50 dump.lammpstrj id type x y z c_p

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50

run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.917 | 3.922 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
Loop time of 0.645151 on 4 procs for 250 steps with 4000 atoms

Performance: 167402.554 tau/day, 387.506 timesteps/s, 1.550 Matom-step/s
91.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3352     | 0.38659    | 0.42758    |   6.0 | 59.92
Neigh   | 0.13107    | 0.13776    | 0.14056    |   1.0 | 21.35
Comm    | 0.063456   | 0.11053    | 0.16553    |  12.0 | 17.13
Output  | 0.00016405 | 0.0001788  | 0.00020664 |   0.0 |  0.03
Modify  | 0.0040404  | 0.0040928  | 0.0041638  |   0.1 |  0.63
Other   |            | 0.005999   |            |       |  0.93

Nlocal:           1000 ave        1005 max         996 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:           7674 ave        7679 max        7670 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:         149349 ave      149991 max      147960 min
Histogram: 1 0 0 0 0 0 0 1 0 2

Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.924 | 4.007 | 4.081 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
Loop time of 0.747007 on 4 procs for 250 steps with 4000 atoms

Performance: 144577.053 tau/day, 334.669 timesteps/s, 1.339 Matom-step/s
92.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.42386    | 0.45917    | 0.50489    |   4.3 | 61.47
Neigh   | 0.1603     | 0.16404    | 0.17229    |   1.2 | 21.96
Comm    | 0.062076   | 0.11618    | 0.1553     |  10.0 | 15.55
Output  | 0.00016524 | 0.00018611 | 0.00022092 |   0.0 |  0.02
Modify  | 0.0041562  | 0.0042306  | 0.0043824  |   0.1 |  0.57
Other   |            | 0.003202   |            |       |  0.43

Nlocal:           1000 ave        1005 max         994 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost:        7675.75 ave        7703 max        7648 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:         149308 ave      173909 max      124842 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 25
Dangerous builds = 0

Total wall time: 0:00:01
